ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate

C30H22Br2Cl3N3O4 — CID 161068399

IUPACethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2ccc(Br)cc2c1Cl.CCOC(=O)c1c(Nc2ccccc2)nc2ccc(Br)cc2c1Cl
InChIInChI=1S/C18H14BrClN2O2.C12H8BrCl2NO2/c1-2-24-18(23)15-16(20)13-10-11(19)8-9-14(13)22-17(15)21-12-6-4-3-5-7-12;1-2-18-12(17)9-10(14)7-5-6(13)3-4-8(7)16-11(9)15/h3-10H,2H2,1H3,(H,21,22);3-5H,2H2,1H3
InChIKeyUEIIKOWQHKZRAC-UHFFFAOYSA-N
MW754.69 g/mol
LogP10.05
Rot. Bonds6

About ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate

ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate (PubChem CID 161068399) has the molecular formula C30H22Br2Cl3N3O4 and a molecular weight of 754.69 g/mol. Its IUPAC name is ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
PubChem CID161068399
Molecular FormulaC30H22Br2Cl3N3O4
Molecular Weight754.69 g/mol
Exact Mass750.90
IUPAC Nameethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2ccc(Br)cc2c1Cl.CCOC(=O)c1c(Nc2ccccc2)nc2ccc(Br)cc2c1Cl
InChIInChI=1S/C18H14BrClN2O2.C12H8BrCl2NO2/c1-2-24-18(23)15-16(20)13-10-11(19)8-9-14(13)22-17(15)21-12-6-4-3-5-7-12;1-2-18-12(17)9-10(14)7-5-6(13)3-4-8(7)16-11(9)15/h3-10H,2H2,1H3,(H,21,22);3-5H,2H2,1H3
InChIKeyUEIIKOWQHKZRAC-UHFFFAOYSA-N
XLogP10.05
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.69
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
CID 58180803
ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 158248552
ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate
CID 21050828
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
ethyl 4-chloro-2-(cyclopentylamino)quinoline-3-carboxylate
CID 141107459
ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate
CID 14003687
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
ethyl 2-amino-4-chloroquinoline-3-carboxylate
CID 141107450
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 3-(3-chloroanilino)-6,7-dimethylquinoxaline-2-carboxylate
CID 50764977

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate (CID 161068399) is ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate is CCOC(=O)c1c(Cl)nc2ccc(Br)cc2c1Cl.CCOC(=O)c1c(Nc2ccccc2)nc2ccc(Br)cc2c1Cl.
What is the InChIKey of ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate?
The InChIKey is UEIIKOWQHKZRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN2O2.C12H8BrCl2NO2/c1-2-24-18(23)15-16(20)13-10-11(19)8-9-14(13)22-17(15)21-12-6-4-3-5-7-12;1-2-18-12(17)9-10(14)7-5-6(13)3-4-8(7)16-11(9)15/h3-10H,2H2,1H3,(H,21,22);3-5H,2H2,1H3.
What are the key properties of ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate?
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate has a molecular weight of 754.69 g/mol, XLogP of 10.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate is sourced from PubChem (CID 161068399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).